CID 2778334

179756-91-3

Structural Information

Molecular Formula

C₉H₁₁F₃N₄

SMILES

C1CN(CCN1)C2=NC=CC(=N2)C(F)(F)F

InChI

InChI=1S/C9H11F3N4/c10-9(11,12)7-1-2-14-8(15-7)16-5-3-13-4-6-16/h1-2,13H,3-6H2

InChIKey

WBJVPAABGFBMJQ-UHFFFAOYSA-N

Compound name

2-piperazin-1-yl-4-(trifluoromethyl)pyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 167
Patents: 232.09358 Da
Monoisotopic Mass: 0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	233.100856	151.5
[M+Na]+	255.082798	158.4
[M-H]-	231.086304	146.7
[M+NH4]+	250.127403	162.6
[M+K]+	271.056738	153.4
[M+H-H2O]+	215.090840	139.3
[M+HCOO]-	277.091781	161.3
[M+CH3COO]-	291.107431	185.7
[M+Na-2H]-	253.068246	156.6
[M]+	232.09303142	141.1
[M]-	232.09412858	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe